#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017541.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017541_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Asaji, Tetsuo' 'Ishida, Hiroyuki' _publ_section_title ; Two solid phases of pyrimidin-1-ium hydrogen chloranilate monohydrate determined at 225 and 120K ; _journal_coeditor_code EG3036 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o114 _journal_page_last o118 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.208 _cell_angle_gamma 90.000 _cell_length_a 12.6621 _cell_length_b 3.7595 _cell_length_c 26.7435 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7113 _[local]_cod_data_source_file eg3036I_225sup2.hkl _[local]_cod_data_source_block I_225 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09062611' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 2223.88 2078.37 9.47 o 3 0 0 5296.22 5431.19 27.31 o 4 0 0 10878.30 10780.00 58.85 o 5 0 0 3019.77 3249.04 19.76 o 6 0 0 383.11 377.35 2.87 o 7 0 0 206.92 136.79 1.75 o 8 0 0 116.49 143.64 2.89 o 9 0 0 1011.40 1089.31 7.22 o 10 0 0 834.30 745.43 6.28 o 11 0 0 3467.91 3203.32 19.79 o 12 0 0 1495.22 1410.49 10.24 o 13 0 0 7.65 7.45 2.25 o 14 0 0 1103.27 1125.39 9.53 o 15 0 0 2.26 2.56 2.22 o 16 0 0 1072.28 1180.59 14.46 o 1 1 0 1447.90 1477.35 4.94 o 2 1 0 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